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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
2	1	yes	CS	³A^"

	hartrees
Energy at 0K	-2599.672780
Energy at 298.15K	-2599.675464
HF Energy	-2599.672780
Nuclear repulsion energy	66.274653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	2633	2609	138.79
2	A'	1167	1156	9.70
3	A'	607	601	55.91

Atom	x (Å)	y (Å)
C1	0.027	1.653
Br2	0.027	-0.335
H3	-1.111	1.813

	C1	Br2	H3
C1		1.9882	1.1489
Br2	1.9882		2.4309
H3	1.1489	2.4309

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/3-21G

States and conformations

State 1 (¹A^')

State 2 (³A^")

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-2599.671340
Energy at 298.15K	-2599.674007
HF Energy	-2599.671340
Nuclear repulsion energy	68.505574

Number	Element	Mulliken
1	C	-0.347
2	Br	0.148
3	H	0.198

	x	y	z	Total
	-1.520	-0.664	0.000	1.659
CHELPG
AIM
ESP

	x	y	z
x	2.192	-0.435	0.000
y	-0.435	6.094	0.000
z	0.000	0.000	1.549

<r²>	40.480
(<r²>)^1/2	6.362

All results from a given calculation for CHBr (bromomethylene)

using model chemistry: PBEPBE/3-21G

States and conformations

State 1 (1A')

State 2 (3A")

State 1 (¹A^')

State 2 (³A^")